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851ac5eb46
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removing aCC_w
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2021-11-29 13:21:45 +01:00 |
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ed05965399
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commit b4 indiv energy
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2021-11-29 13:11:01 +01:00 |
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Clotilde Marut
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73f1ffaad3
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CC functional
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2021-11-25 17:45:48 +01:00 |
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e3f00248ee
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fix bug for Ncentered
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2021-11-24 14:09:12 +01:00 |
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1f0d426570
|
fixing bug in memory allocation
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2021-11-24 13:06:46 +01:00 |
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b0413b1d13
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clean up CC-S51 functional
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2021-11-24 11:53:25 +01:00 |
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aadf942f83
|
curvature corrected functional revisited
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2021-11-24 10:25:48 +01:00 |
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c379b80eac
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ACFDT for ppRPA
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2021-11-18 13:34:08 +01:00 |
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6f886a61a6
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crossed ring ACFDT
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2021-11-10 22:53:50 +01:00 |
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23d7d83091
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working on ACFDT for T-matrix
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2021-11-10 22:41:40 +01:00 |
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3dfc2c3526
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crossed ring CC and RPA working
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2021-11-10 14:47:26 +01:00 |
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cec0fe9205
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working on RPA third channel
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2021-11-10 09:42:30 +01:00 |
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e13c9866fb
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fix bug in T matrix
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2021-11-08 16:45:29 +01:00 |
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388db3ca6e
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HF individual energy working
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2021-11-08 09:55:39 +01:00 |
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ac5955ab27
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fix print in CCSD
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2021-11-06 14:36:54 +01:00 |
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52c224416f
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fix problem with threshold
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2021-11-02 11:07:34 +01:00 |
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f95e0d4dfc
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forgot initialization
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2021-11-02 10:57:41 +01:00 |
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dc2f8b054c
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fix bug in individual energies for VWN
|
2021-11-01 21:51:02 +01:00 |
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95ae0073ee
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properly included SOSEX (still probably bugged)
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2021-10-26 18:45:49 +02:00 |
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954a33d07f
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fix bug
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2021-10-26 11:42:50 +02:00 |
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20281b2c8d
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4-state eDFT
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2021-10-25 12:20:25 +02:00 |
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494204113b
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new version of SOSEX (need serious debugging)
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2021-10-22 21:10:31 +02:00 |
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c4ac7f69e6
|
safer but slower orthogonalization in pp-RPA
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2021-10-21 22:40:20 +02:00 |
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52a7e632c4
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fix form of the dynamical T-matrix
|
2021-10-20 23:19:27 +02:00 |
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7fd40afee5
|
ufBSE
|
2021-10-19 18:07:44 +02:00 |
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87d4c8ac9a
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fixing bug in BSE@GT
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2021-10-19 14:09:33 +02:00 |
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871e657d08
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AC@BSE@GT
|
2021-10-18 23:12:43 +02:00 |
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22aeccb222
|
TDA in pp-RPA and GT
|
2021-10-18 22:05:26 +02:00 |
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6f11f0909f
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clean up pp-RPA
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2021-10-18 21:41:03 +02:00 |
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27181b85e4
|
adding ufGW to methods
|
2021-10-18 21:11:01 +02:00 |
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75b35bf3dd
|
adding Z in ufGW
|
2021-10-18 15:05:01 +02:00 |
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58044a8a89
|
OK for ufGW
|
2021-10-18 14:14:46 +02:00 |
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d038594640
|
ufGW
|
2021-10-18 10:10:54 +02:00 |
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90a3570323
|
evGT
|
2021-10-17 23:04:22 +02:00 |
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cb67629aed
|
dBSE@GT
|
2021-10-17 12:49:40 +02:00 |
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0ec1dc47de
|
dBSE@GT
|
2021-10-17 12:46:47 +02:00 |
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35d31cf705
|
dBSE@GT
|
2021-10-17 10:06:57 +02:00 |
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af73b5bfdb
|
saving debug
|
2021-10-17 08:47:51 +02:00 |
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4fd4d88514
|
now debugging dBSE@GT
|
2021-10-17 08:15:26 +02:00 |
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457c69bcce
|
dynamical correction for BSE@GT
|
2021-10-17 08:11:17 +02:00 |
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beaba5f152
|
more cleaning for GT
|
2021-10-16 19:43:40 +02:00 |
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41f48188d5
|
clean up code for GT
|
2021-10-16 18:51:53 +02:00 |
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7c863d4982
|
OK for BSE@evGT
|
2021-10-16 15:36:24 +02:00 |
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0fa90ab2a9
|
OK for BSE@GT
|
2021-10-16 15:34:34 +02:00 |
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ec4ff2cc9f
|
debugging BSE@GT
|
2021-10-15 22:32:22 +02:00 |
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eda79e42ec
|
code done in BSE@GT
|
2021-10-15 16:56:16 +02:00 |
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feb1a1bb40
|
working on BSE@GT
|
2021-10-15 13:51:04 +02:00 |
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e6ae8b0001
|
adding Ncentered for correlation
|
2021-10-14 10:38:53 +02:00 |
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ab2e798726
|
debug from clotilde for N-centered
|
2021-10-13 18:06:16 +02:00 |
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ba0e0c1731
|
ispinloop
|
2021-10-12 14:40:40 +02:00 |
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b24950b706
|
bug in UG0F2
|
2021-10-08 15:18:21 +02:00 |
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19c8e44739
|
fix bug in UG0F2 and evUGF2
|
2021-10-04 16:41:09 +02:00 |
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35f1ba916b
|
fix bug in evGT
|
2021-09-27 15:57:26 +02:00 |
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ab45790280
|
correcting printing error in G0W0
|
2021-09-09 15:10:19 +02:00 |
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3349b92e55
|
add G0T0
|
2021-07-06 11:57:13 +02:00 |
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9eca749bce
|
qsGW
|
2021-06-25 10:19:42 +02:00 |
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e77365c593
|
MOM
|
2021-05-19 15:15:31 +02:00 |
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378bfd9356
|
RMOM
|
2021-05-19 15:11:44 +02:00 |
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|
4cd96d2aa4
|
OK for RPA/RPAx/GW
|
2021-04-02 09:53:23 +02:00 |
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|
78b0f7abb9
|
fix bug in URPAx
|
2021-04-01 22:54:23 +02:00 |
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|
6d590f237f
|
fix bug in URPA
|
2021-04-01 22:04:23 +02:00 |
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|
80c77efe47
|
qsGF print
|
2021-03-27 15:06:51 +01:00 |
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|
246f4dea48
|
add G0W0
|
2021-03-27 15:04:18 +01:00 |
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|
|
114ac2d1d1
|
debug qsGW and qsGF
|
2021-03-27 15:03:54 +01:00 |
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|
|
210314bcd0
|
fix bug in print qsUGF2
|
2021-03-25 16:01:06 +01:00 |
|
|
|
372a1a3b0e
|
dipole in UKS
|
2021-03-25 11:05:56 +01:00 |
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|
|
ed2992bc85
|
clean up qsGW print
|
2021-03-23 22:35:46 +01:00 |
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|
|
d01e7c248c
|
debug qsGF2/qsUGF2
|
2021-03-23 19:50:46 +01:00 |
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|
|
b5a28cca0d
|
EcGM
|
2021-03-15 15:43:51 +01:00 |
|
|
|
dd568d8806
|
evUGF2
|
2021-03-08 20:09:54 +01:00 |
|
|
|
72470287f7
|
UG0F2
|
2021-03-08 17:00:05 +01:00 |
|
|
|
2d826d0f1e
|
working on qsUGF2
|
2021-03-07 23:04:47 +01:00 |
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|
|
29ed74cba0
|
qsUGF2
|
2021-03-07 22:44:37 +01:00 |
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|
|
533e88e8fa
|
qsUGF2
|
2021-03-07 22:19:42 +01:00 |
|
|
|
3ced7a8846
|
GF move
|
2021-03-07 17:17:18 +01:00 |
|
|
|
7fd5abe76f
|
clean up GM again
|
2021-03-06 23:08:43 +01:00 |
|
|
|
96fa82931d
|
GF2 clean up
|
2021-03-06 15:27:35 +01:00 |
|
|
|
ab7cf0401e
|
qsGF2
|
2021-03-05 22:34:48 +01:00 |
|
|
|
cecaf03c57
|
static screening
|
2021-03-05 17:29:52 +01:00 |
|
|
|
013fff95b6
|
fix bug RPAx
|
2021-03-04 15:09:56 +01:00 |
|
|
|
3d1da67d33
|
fix bug
|
2021-03-04 15:07:39 +01:00 |
|
|
|
6daf1dd5ab
|
fix bug
|
2021-03-04 15:07:01 +01:00 |
|
|
|
eeadbf5c55
|
fix bug
|
2021-03-04 15:06:16 +01:00 |
|
|
|
75ec2443c1
|
stability analysis
|
2021-03-03 11:37:46 +01:00 |
|
|
|
1a33dde2ab
|
remove libxc
|
2021-03-01 15:03:44 +01:00 |
|
|
|
7c1304af91
|
UPBE
|
2021-03-01 15:01:47 +01:00 |
|
|
|
5f55c1af4d
|
fixing up qsGW Ec
|
2021-03-01 14:55:29 +01:00 |
|
|
|
a7594c270a
|
UPBE
|
2021-02-26 09:55:10 +01:00 |
|
|
|
a594e0fa7c
|
PW92
|
2021-02-25 15:02:35 +01:00 |
|
|
|
622cf19331
|
potental PW92
|
2021-02-25 15:02:16 +01:00 |
|
|
|
272e47ed27
|
UVWN3 for Gaussian B3LYP
|
2021-02-25 10:55:08 +01:00 |
|
|
|
ede8862d67
|
fix bug in T matrix
|
2021-02-16 10:00:01 +01:00 |
|
|
|
6e82622670
|
make UKS easier
|
2021-02-15 22:31:41 +01:00 |
|
|
|
ba7a2349af
|
fix QP graph
|
2021-02-15 22:15:30 +01:00 |
|
|
|
a2155a4ae6
|
T-matrix with KS starting point
|
2021-02-15 22:00:19 +01:00 |
|
|
|
144b5904cb
|
fix small bug
|
2021-02-15 21:44:24 +01:00 |
|
|
|
0f28af6d50
|
Vxc in GW
|
2021-02-15 17:27:06 +01:00 |
|
|
|
de4927aad4
|
hybrids
|
2021-02-14 22:52:17 +01:00 |
|
|
|
722d74ae17
|
fix KS
|
2021-02-14 22:24:52 +01:00 |
|
|
|
da8c1c691e
|
B3LYP works
|
2021-02-14 21:54:10 +01:00 |
|
